Back |Pangu Molecule OptimizerBack |Pangu Molecule Optimizer=O)N1CCCC1=O](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1CCCC1%3DO&width=600&height=600 "CC[C@@H](C(N)=O)N1CCCC1=O")
| MolWeight | 170.11 |
| TPSA | 63.4 |
| logP | -0.33 |
| QED | 0.64 |
| SAscore | 2.85 |
| Similarity | 1.0 |
=O)N1C(=O)CCC1=O](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1C%28%3DO%29CCC1%3DO&width=400&height=250)
| MolWeight | 184.08 |
| TPSA | 80.47 |
| logP | -0.27 |
| QED | 0.59 |
| SAscore | 3.01 |
| Similarity | 0.5 |
=O)N1CCCC1=C1CSN=C1C](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1CCCC1%3DC1CSN%3DC1C&width=400&height=250)
| MolWeight | 253.12 |
| TPSA | 58.69 |
| logP | 1.94 |
| QED | 0.78 |
| SAscore | 3.98 |
| Similarity | 0.49 |
=O)N1C(=O)CCCN(C(C)C)c2ccccc21](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1C%28%3DO%29CCCN%28C%28C%29C%29c2ccccc21&width=400&height=250)
| MolWeight | 303.19 |
| TPSA | 66.64 |
| logP | 1.97 |
| QED | 0.93 |
| SAscore | 2.99 |
| Similarity | 0.46 |
=O)n1c(C(N)=O)nnc1N1CCCC1=O](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29n1c%28C%28N%29%3DO%29nnc1N1CCCC1%3DO&width=400&height=250)
| MolWeight | 280.13 |
| TPSA | 137.2 |
| logP | -0.47 |
| QED | 0.71 |
| SAscore | 3.51 |
| Similarity | 0.46 |
=O)N1C(=O)CCC[C@H]1c1ccccc1](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1C%28%3DO%29CCC%5BC%40H%5D1c1ccccc1&width=400&height=250)
| MolWeight | 260.15 |
| TPSA | 63.4 |
| logP | 1.96 |
| QED | 0.9 |
| SAscore | 3.04 |
| Similarity | 0.42 |
=O)N1Cc2ccccc2C1=NN=CN1CCCC1=O](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1Cc2ccccc2C1%3DNN%3DCN1CCCC1%3DO&width=400&height=250)
| MolWeight | 327.17 |
| TPSA | 91.36 |
| logP | 1.17 |
| QED | 0.5 |
| SAscore | 3.76 |
| Similarity | 0.41 |
=O)N1CCCC(=O)N(c2ncccc2C)[C@H]1CC](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1CCCC%28%3DO%29N%28c2ncccc2C%29%5BC%40H%5D1CC&width=400&height=250)
| MolWeight | 318.21 |
| TPSA | 79.53 |
| logP | 1.54 |
| QED | 0.9 |
| SAscore | 3.58 |
| Similarity | 0.4 |
=O)N1CCCN(c2nc(C(C)=O)ccc2OC)CC1=O](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1CCCN%28c2nc%28C%28C%29%3DO%29ccc2OC%29CC1%3DO&width=400&height=250)
| MolWeight | 348.18 |
| TPSA | 105.83 |
| logP | 0.34 |
| QED | 0.75 |
| SAscore | 3.17 |
| Similarity | 0.39 |
=O)N1C(=O)CCC[C@H]1N(CC)C1CCCC1](/api/molecule.svg?smiles=CC%5BC%40%40H%5D%28C%28N%29%3DO%29N1C%28%3DO%29CCC%5BC%40H%5D1N%28CC%29C1CCCC1&width=400&height=250)
| MolWeight | 295.23 |
| TPSA | 66.64 |
| logP | 1.9 |
| QED | 0.81 |
| SAscore | 3.67 |
| Similarity | 0.38 |
| Physicochemical Property | Original | Optimized | |||
| Molecular Weight (MW) | 170.21 | ??? | |||
| Molecular Refractivity (MR) | 44.22 | ??? | |||
| Volume | 166 | ??? | |||
| Density | 1.025 | ??? | |||
| pKa | 8.105 | ??? | |||
| Check Acid | base | ??? | |||
| nHA | 2 | ??? | |||
| nHD | 1 | ??? | |||
| nRot | 3 | ??? | |||
| nRing | 1 | ??? | |||
| MaxRing | 5 | ??? | |||
| nHet | 4 | ??? | |||
| fChar | 0 | ??? | |||
| nRig | 7 | ??? | |||
| Flexibility | 0.429 | ??? | |||
| Stereo Centers | 1 | ??? | |||
| TPSA | 63.4 | ??? | |||
| logS | -0.718 | ??? | |||
| logP | -0.127 | ??? | |||
| Medicinal Chemistry | |||||
| QED | 0.641 | ??? | |||
| SAscore | 2.849 | ??? | |||
| SCscore | 3.169 | ??? | |||
| Fsp3 | 0.75 | ??? | |||
| NPscore | -0.758 | ??? | |||
| Lipinski Rule | Accepted | ??? | |||
| Pfizer Rule | Rejected | ??? | |||
| GSK Rule | Accepted | ??? | |||
| Golden Triangle | Rejected | ??? | |||
| PAINS | 0 alert(s) | ??? | |||
| ALARM NMR Rule | 0 alert(s) | ??? | |||
| BMS Rule | 0 alert(s) | ??? | |||
| Chelator Rule | 0 alert(s) | ??? | |||
| Absorption | |||||
| Caco-2 Permeability | 0.735 | ??? | |||
| MDCK Permeability | -2.8e-05 | ??? | |||
| Pgp-inhibitor | --- | ??? | |||
| Pgp-substrate | --- | ??? | |||
| HIA | +++ | ??? | |||
| F20% | +++ | ??? | |||
| F30% | +++ | ??? | |||
| Distribution | |||||
| PPB | 0.585% | ??? | |||
| VD | 0.625 | ??? | |||
| BBB Penetration | ++ | ??? | |||
| Fu | 87.589% | ??? | |||
| Metabolism | |||||
| CYP1A2 inhibitor | --- | ??? | |||
| CYP1A2 substrate | --- | ??? | |||
| CYP2C9 inhibitor | --- | ??? | |||
| CYP2C9 substrate | - | ??? | |||
| CYP3A4 inhibitor | --- | ??? | |||
| CYP3A4 substrate | --- | ??? | |||
| Excretion | |||||
| CL | 1.098 | ??? | |||
| T1/2 | 0.092 | ??? | |||
| Toxicity | |||||
| hERG Blockers | --- | ??? | |||
| H-HT | + | ??? | |||
| DILI | +++ | ??? | |||
| AMES Toxicity | --- | ??? | |||
| FDAMDD | --- | ??? | |||
| Skin Sensitization | - | ??? | |||
| Carcinogencity | - | ??? | |||
| Eye Corrosion | --- | ??? | |||
| Eye Irritation | --- | ??? | |||
| Environmental Toxicity | |||||
| Bioconcentration Factors | -0.276 | ??? | |||
| IGC50 | -1.251 | ??? | |||
| LC50FM | 2.063 | ??? | |||
| LC50DM | 9.322 | ??? | |||
| Tox21 Pathway | |||||
| NR-AR | --- | ??? | |||
| NR-AR-LBD | --- | ??? | |||
| NR-AhR | --- | ??? | |||
| NR-Aromatase | --- | ??? | |||
| NR-ER | -- | ??? | |||
| NR-ER-LBD | --- | ??? | |||
| NR-PPAR-gamma | --- | ??? | |||
| SR-ARE | --- | ??? | |||
| SR-ATAD5 | --- | ??? | |||
| SR-HSE | --- | ??? | |||
| SR-MMP | --- | ??? | |||
| SR-p53 | --- | ??? | |||
| Toxicophore Rules | |||||
| Acute Toxicity Rule | 0 alert(s) | ??? | |||
| Genotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| NonGenotoxic Carcinogenicity Rule | 0 alert(s) | ??? | |||
| Skin Sensitization Rule | 1 alert(s) | ??? | |||
| Aquatic Toxicity Rule | 0 alert(s) | ??? | |||
| NonBiodegradable Rule | 0 alert(s) | ??? | |||
| SureChEMBL Rule | 0 alert(s) | ??? | |||
| FAF-Drugs4 Rule | 0 alert(s) | ??? | |||
| Bioactivity | |||||
| β-secretase 1 inhibitor | - | ??? | |||
| HIV inhibitor | --- | ??? | |||
